A molecular structure without any properties in meaningless. Structure generators can easily build up a database of molecules of\nunlimited size. 30 million in CAS, 20 million in ChemSpider or\n15 million in PubChem is nothing yet. The value comes in when linking those structures with\nexperimental properties.
\n\nNow, chemical industry, academia and publishers have done there best in the past 50 years to maintain such databases, and decided\nthat a commercial model was the best option to maintain such databases. This was true 50 years ago, but no longer is. ICT has\nprogressed so much that a 20M database can be stored on a local hard disc, or site repository anyway. Moreover, and more importantly,\ncreating a database like this is much cheaper now. These ICT developments threaten the stone age chemical databases around now.\nCurrent approaches can easily build cheap and Open chemical databases; if we only all wanted.
\n\nChemSpider is attempting to set up the largest free chemical database, by mixing both Open data, as well as proprietary data.\nAs such, they are attempting to achieve what SuSE and other commercial GNU/Linux distributions are\ntrying to do: create a valuable product by complementing Open data with proprietary data when that adds value. That is, I think\nthey are doing this. SuSE, for example, includes proprietary video drivers. ChemSpider, for example, contains proprietary molecular\nproperties computed by ACD/Labs software (BTW, some of which can be done with Open tools too, as I will show shortly.)
\n\nNow, this poses quite a challenge: different licenses, different copyright holders, requirements to provide access to the source\n(for the Open data), etc, all in one system. Quite a challenge indeed, because ChemSpider is now required to track copyright and\nlicense information for each bit of information. GNU/Linux distributions do this by using a package (.deb, .rpm) approach. And,\nthe sheer size of the database poses strong requirements if people start downloading the whole lot.
\n\nChemSpider has had their share of critique, but the are learning, and trying to find to\nset up a sustainable environment for what they want to do. That might involve a revenue stream from clients if there is no\ngovernmental organization, academic institute or some society stepping in to provide financial means. A valid question would be\nwhy the did not set up a non-profit organization. But neither did SuSE, RedHat and Mandriva, but that has not stopped those\nfrom contribution to Open source.
\n\nI have no idea where ChemSpider will end up (consider that a request for a copy of the full set of Open Data), but am happy to\nhelp them distribute Open data, and even help them replace proprietary bits with open equivalents, which I’m sure the are open\ntoo. With respect to proprietary bits the are redistributing, I understand they can only relay the ODOSOS message to the\ncommercial partners from which they get those proprietary bits, and hope they are doing. ChemSpider has the great opportunity\nto show that releasing and contributing chemical data as Open Data does not conflict with a healthy self-sustainable business\nmodel.
", "summary": "A molecular structure without any properties in meaningless. Structure generators can easily build up a database of molecules of unlimited size. 30 million in CAS, 20 million in ChemSpider or 15 million in PubChem is nothing yet. The value comes in when linking those structures with experimental properties.", "date_published": "2007-10-16T00:00:00+00:00", "date_modified": "2007-10-16T00:00:00+00:00", "tags": ["chemspider"], "authors": [ { "name": "Egon Willighagen", "url": "https://orcid.org/0000-0001-7542-0286" } ] } ] }